(2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride

C25H34ClNO3SSi — CID 102018346

IUPAC(2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride
SMILESC[C@@H]1C(=O)N(S(=O)(=O)Cl)[C@@H](CC(C)(C)C)[C@@H]1[Si](C)(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34ClNO3SSi/c1-18-22(21(17-25(2,3)4)27(24(18)28)31(26,29)30)32(5,6)23(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-23H,17H2,1-6H3/t18-,21-,22+/m0/s1
InChIKeyXNKAPHQXEGITAU-YUXAGFNASA-N
MW492.16 g/mol
LogP6.20
Rot. Bonds6

About (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride

(2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride (PubChem CID 102018346) has the molecular formula C25H34ClNO3SSi and a molecular weight of 492.16 g/mol. Its IUPAC name is (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride.

Molecular Properties

Compound Name(2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride
PubChem CID102018346
Molecular FormulaC25H34ClNO3SSi
Molecular Weight492.16 g/mol
Exact Mass491.17
IUPAC Name(2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride
SMILESC[C@@H]1C(=O)N(S(=O)(=O)Cl)[C@@H](CC(C)(C)C)[C@@H]1[Si](C)(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34ClNO3SSi/c1-18-22(21(17-25(2,3)4)27(24(18)28)31(26,29)30)32(5,6)23(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-23H,17H2,1-6H3/t18-,21-,22+/m0/s1
InChIKeyXNKAPHQXEGITAU-YUXAGFNASA-N
XLogP6.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride?
The IUPAC name of (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride (CID 102018346) is (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride.
What is the SMILES notation for (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride?
The canonical SMILES for (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride is C[C@@H]1C(=O)N(S(=O)(=O)Cl)[C@@H](CC(C)(C)C)[C@@H]1[Si](C)(C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride?
The InChIKey is XNKAPHQXEGITAU-YUXAGFNASA-N. The full InChI is InChI=1S/C25H34ClNO3SSi/c1-18-22(21(17-25(2,3)4)27(24(18)28)31(26,29)30)32(5,6)23(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-23H,17H2,1-6H3/t18-,21-,22+/m0/s1.
What are the key properties of (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride?
(2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride has a molecular weight of 492.16 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-[benzhydryl(dimethyl)silyl]-2-(2,2-dimethylpropyl)-4-methyl-5-oxopyrrolidine-1-sulfonyl chloride is sourced from PubChem (CID 102018346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).